Electronic States in Pure and Doped Anatase TiO2: A Theoretical Perspective

Cristiana Di Valentin; Gianfranco Pacchioni; Annabella Selloni

doi:10.1002/9783527690688.ch12

Electronic States in Pure and Doped Anatase TiO₂: A Theoretical Perspective

Cristiana Di Valentin, Gianfranco Pacchioni, Annabella Selloni

Research output: Chapter in Book/Report/Conference proceeding › Chapter

Abstract

We present an overview of theoretical studies on intrinsic reducing defects (oxygen vacancies and titanium interstitials) and dopants in anatase TiO₂. Our main focus is on electronic properties, including excited states, the formation of polaronic Ti³⁺ species, and the character of impurity levels. A brief assessment of theoretical methods is also provided.

Original language	English (US)
Title of host publication	Handbook of Self-Cleaning Surfaces and Materials
Subtitle of host publication	From Fundamentals to Applications: Volumes 1 and 2
Publisher	wiley
Pages	285-320
Number of pages	36
Volume	1
ISBN (Electronic)	9783527690688
ISBN (Print)	9783527351367
DOIs	https://doi.org/10.1002/9783527690688.ch12
State	Published - Jan 1 2023

All Science Journal Classification (ASJC) codes

General Engineering
General Materials Science
General Chemistry
General Chemical Engineering

Keywords

Density functional theory
Doping
Polarons

Access to Document

10.1002/9783527690688.ch12

Cite this

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abstract = "We present an overview of theoretical studies on intrinsic reducing defects (oxygen vacancies and titanium interstitials) and dopants in anatase TiO2. Our main focus is on electronic properties, including excited states, the formation of polaronic Ti3+ species, and the character of impurity levels. A brief assessment of theoretical methods is also provided.",

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